[4-Hydroxy-1-(6-oxo-2,3-dihydropyran-2-yl)-8-phenyloctan-2-yl] acetate
| Internal ID | 4d992995-74b8-41fd-b965-eedd65dd9345 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [4-hydroxy-1-(6-oxo-2,3-dihydropyran-2-yl)-8-phenyloctan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-16(22)25-20(15-19-12-7-13-21(24)26-19)14-18(23)11-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,13,18-20,23H,5-6,10-12,14-15H2,1H3 |
| InChI Key | LIMVBVPSLMCNGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-1-(6-oxo-2,3-dihydropyran-2-yl)-8-phenyloctan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-1-6-oxo-23-dihydropyran-2-yl-8-phenyloctan-2-yl-acetate.jpg "2D Structure of [4-Hydroxy-1-(6-oxo-2,3-dihydropyran-2-yl)-8-phenyloctan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9195 | 91.95% |
| Caco-2 | - | 0.7588 | 75.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8518 | 85.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8576 | 85.76% |
| P-glycoprotein inhibitior | + | 0.6326 | 63.26% |
| P-glycoprotein substrate | + | 0.6256 | 62.56% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.5563 | 55.63% |
| CYP2C9 inhibition | - | 0.8504 | 85.04% |
| CYP2C19 inhibition | - | 0.6216 | 62.16% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.8813 | 88.13% |
| CYP2C8 inhibition | - | 0.7199 | 71.99% |
| CYP inhibitory promiscuity | - | 0.8778 | 87.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8847 | 88.47% |
| Skin irritation | - | 0.7234 | 72.34% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3831 | 38.31% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9072 | 90.72% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6086 | 60.86% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4784 | 47.84% |
| Acute Oral Toxicity (c) | III | 0.5522 | 55.22% |
| Estrogen receptor binding | + | 0.7590 | 75.90% |
| Androgen receptor binding | - | 0.6324 | 63.24% |
| Thyroid receptor binding | - | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7585 | 75.85% |
| PPAR gamma | - | 0.6123 | 61.23% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9223 | 92.23% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.58% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.94% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.06% | 96.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.66% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.32% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.79% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.86% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.93% | 95.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.57% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.58% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.22% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73067373 |
| LOTUS | LTS0232615 |
| wikiData | Q105152285 |